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COMGENEX-ZINC00748801

 MMsINC code: MMs01127441
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)Nc2cc(ccc2)CC)ccc1N1CCCC1
InChI:   InChI=1/C24H32N4O2/c1-4-17(3)25-23(29)21-16-20(11-12-22(21)28-13-6-7-14-28)27-24(30)26-19-10-8-9-18(5-2)15-19/h8-12,15-17H,4-7,13-14H2,1-3H3,(H,25,29)(H2,26,27,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -5.7233  SlogP: 5.02147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502919  Sterimol/B1: 3.56109  Sterimol/B2: 4.00644  Sterimol/B3: 4.23183
  Sterimol/B4: 8.12914  Sterimol/L: 19.8548 
 
 Surface and Volume Properties
  Accessible surface: 742.627  Positive charged surface: 527.901  Negative charged surface: 214.725  Volume: 421.375
  Hydrophobic surface: 583.511  Hydrophilic surface: 159.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.